Materials Data on BaLaCl5 by Materials Project

doi:10.17188/1301614

Title: Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. There are a spread of La–Cl bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form distorted corner-sharing LaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–Cl bond distances ranging from 2.75–2.97 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- ismore »« less

Publication Date:: 2020-05-29

Other Number(s):: mp-773141

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; BaLaCl5; Ba-Cl-La

OSTI Identifier:: 1301614

DOI:: 10.17188/1301614

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                    The Materials Project. Materials Data on BaLaCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301614.

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                    The Materials Project. Materials Data on BaLaCl5 by Materials Project.  United States.  doi:10.17188/1301614.

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                    The Materials Project. 2020.  
"Materials Data on BaLaCl5 by Materials Project".  United States.  doi:10.17188/1301614.  https://www.osti.gov/servlets/purl/1301614. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1301614,

  title        = {Materials Data on BaLaCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. There are a spread of La–Cl bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form distorted corner-sharing LaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–Cl bond distances ranging from 2.75–2.97 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms.},

  doi          = {10.17188/1301614},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on BaLaCl5 by Materials Project

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BaLaCl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. Theremore »« less
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BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with four equivalent LaCl6 octahedra, edges with two equivalent LaCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Cl bond distances ranging from 3.04–3.34 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent LaCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonalmore »« less
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BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.31–3.77 Å. La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–2.92 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometrymore »« less
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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)